({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 653568
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: n1c([nH]cc1C)CN(Cc1cc(C(N(C)C)C)ccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C17H26N4/c1-13-10-18-17(19-13)12-21(5)11-15-7-6-8-16(9-15)14(2)20(3)4/h6-10,14H,11-12H2,1-5H3,(H,18,19)
• InChIKey: JJRIYHIXUVTQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.010593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.467816
• LogD (pH = 7.4): 0.20079564
• Log P: 2.0831542
• 摩尔折射率: 89.0481 cm^3
• 极化性: 34.472553 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.22
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6